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	hartrees
Energy at 0K	-298.927692
Energy at 298.15K	-298.929675
Nuclear repulsion energy	166.299259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1844	1660	868.87
2	A₁	992	893	102.56
3	A₁	773	696	85.24
4	A₁	462	416	128.44
5	B₁	871	784	79.02
6	B₁	147	133	34.03
7	B₂	1182	1064	570.85
8	B₂	687	619	2.11
9	B₂	370	333	20.33

Atom	y (Å)	z (Å)
C1	0.000	-1.098
O2	0.000	-2.314
Ca3	0.000	1.493
O4	1.109	-0.297
O5	-1.109	-0.297

	C1	O2	Ca3	O4	O5
C1		1.2158	2.5911	1.3684	1.3684
O2	1.2158		3.8070	2.3022	2.3022
Ca3	2.5911	3.8070		2.1052	2.1052
O4	1.3684	2.3022	2.1052		2.2179
O5	1.3684	2.3022	2.1052	2.2179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	125.864
O2	C1	O5	125.864	Ca3	C1	O4	54.136
Ca3	C1	O5	54.136	O4	C1	O5	108.272

All results from a given calculation for CaCO₃ (Calcium Carbonate)

using model chemistry: HF/SDD

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.655
2	O	-0.436
3	Ca	1.414
4	O	-0.817
5	O	-0.817

	x	y	z	Total
	0.000	0.000	16.479	16.479
CHELPG
AIM
ESP

<r²>	115.128
(<r²>)^1/2	10.730

All results from a given calculation for CaCO3 (Calcium Carbonate)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for CaCO₃ (Calcium Carbonate)